tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)

C12H12Ba3N2O12 — CID 172778112

IUPACtris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)
SMILESO=C([O-])CN(CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C6H9NO6.3Ba/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;;3*+2/p-6
InChIKeyNWNSUODQYUQWOK-UHFFFAOYSA-H
MW788.21 g/mol
LogP-12.07
Rot. Bonds12

About tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)

tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate) (PubChem CID 172778112) has the molecular formula C12H12Ba3N2O12 and a molecular weight of 788.21 g/mol. Its IUPAC name is tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate).

Molecular Properties

Compound Nametris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)
PubChem CID172778112
Molecular FormulaC12H12Ba3N2O12
Molecular Weight788.21 g/mol
Exact Mass789.75
IUPAC Nametris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)
SMILESO=C([O-])CN(CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C6H9NO6.3Ba/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;;3*+2/p-6
InChIKeyNWNSUODQYUQWOK-UHFFFAOYSA-H
XLogP-12.07
TPSA247.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.21
LogP ≤ 5-12.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

trimagnesium bis(2-[bis(carboxylatomethyl)amino]acetate)
CID 155804082
disodium;2-[carboxylatomethyl(hydroxymethyl)amino]acetate
CID 15217912
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate
CID 6394562
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918

Frequently Asked Questions

What is the IUPAC name of tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)?
The IUPAC name of tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate) (CID 172778112) is tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate).
What is the SMILES notation for tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)?
The canonical SMILES for tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate) is O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CC(=O)[O-])CC(=O)[O-].[Ba+2].[Ba+2].[Ba+2].
What is the InChIKey of tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)?
The InChIKey is NWNSUODQYUQWOK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H9NO6.3Ba/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;;3*+2/p-6.
What are the key properties of tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)?
tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate) has a molecular weight of 788.21 g/mol, XLogP of -12.07, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate) is sourced from PubChem (CID 172778112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).